Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4101765
Preview
Coordinates | 4101765.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H28 I K N8 O6 |
---|---|
Calculated formula | C32 H28 I K N8 O6 |
SMILES | [I-].[K]12345([O]6CC[O]2CC[O]1CC[O]3CC[O]4CC[O]5CC6)([N]#Cc1c(cc(c(c1)C#N)C#N)C#N)[N]#Cc1c(cc(c(c1)C#N)C#N)C#N |
Title of publication | Structural criteria for the design of anion receptors: the interaction of halides with electron-deficient arenes. |
Authors of publication | Berryman, Orion B.; Bryantsev, Vyacheslav S.; Stay, David P.; Johnson, Darren W.; Hay, Benjamin P. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2007 |
Journal volume | 129 |
Journal issue | 1 |
Pages of publication | 48 - 58 |
a | 7.6669 ± 0.0012 Å |
b | 14.484 ± 0.002 Å |
c | 17.268 ± 0.003 Å |
α | 66.9 ± 0.002° |
β | 87.29 ± 0.002° |
γ | 87.172 ± 0.003° |
Cell volume | 1760.9 ± 0.5 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0617 |
Residual factor for significantly intense reflections | 0.0457 |
Weighted residual factors for significantly intense reflections | 0.0878 |
Weighted residual factors for all reflections included in the refinement | 0.0986 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4101765.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.